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Hctu
CAS: 330645-87-9 | C11H15ClF6N5OP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
330645-87-9
Molecular Formula:
C11H15ClF6N5OP
Molecular Mass:
413.69 g/mol
Names and Synonyms:
Hctu
1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, 3-oxide, hexafluorophosphate(1-) (1:1)
1H-Benzotriazolium, 1-[bis(dimethylamino)methylene]-5-chloro-, hexafluorophosphate(1-), 3-oxide
1-[Bis(dimethylamino)methylene]-5-chloro-1H-benzotriazolium 3-oxide hexafluorophosphate(1-) (1:1)
HCTU
Identifiers:
SMILES:
CN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C.F[P-](F)(F)(F)(F)F
InChI:
InChI=1S/C11H15ClN5O.F6P/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 413.69 g/mol | CAS Common Chemistry |
| 413.68999999999994 g/mol | RDKit | |
| 413.06069373 g/mol | RDKit | |
| 414.695 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/HCTU | CAS Common Chemistry |
| Canonical SMILES | O=N1=N[N+](C=2C=CC(Cl)=CC21)=C(N(C)C)N(C)C.[F-][P+5]([F-])([F-])([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClN5O.F6P/c1-14(2)11(15(3)4)16-9-6-5-8(12)7-10(9)17(18)13-16;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFTGMAUNHUBGAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[Bis(dimethylamino)methylene]-5-chloro-1H-benzotriazolium 3-oxide hexafluorophosphate(1-) (1:1) | CAS Common Chemistry |
| HCTU | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| 6 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| 2 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 51.01 Ų | RDKit |
| 74.19 Ų | chempirical lib | |
| LogP | 3.7433000000000023 | RDKit |
| 3.7433 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 83.47140000000005 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.45 | chempirical lib |
